2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C30H29FN2O3 — CID 67358648

IUPAC2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CC(C(=O)N(CCc1ccccc1)Cc1ccccc1)CC2
InChIInChI=1S/C30H29FN2O3/c31-24-12-14-28-26(18-24)25-17-23(11-13-27(25)33(28)20-29(34)35)30(36)32(19-22-9-5-2-6-10-22)16-15-21-7-3-1-4-8-21/h1-10,12,14,18,23H,11,13,15-17,19-20H2,(H,34,35)
InChIKeyFHHSYNMECGZZSU-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.24
Rot. Bonds8

About 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 67358648) has the molecular formula C30H29FN2O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID67358648
Molecular FormulaC30H29FN2O3
Molecular Weight484.57 g/mol
Exact Mass484.22
IUPAC Name2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(F)ccc31)CC(C(=O)N(CCc1ccccc1)Cc1ccccc1)CC2
InChIInChI=1S/C30H29FN2O3/c31-24-12-14-28-26(18-24)25-17-23(11-13-27(25)33(28)20-29(34)35)30(36)32(19-22-9-5-2-6-10-22)16-15-21-7-3-1-4-8-21/h1-10,12,14,18,23H,11,13,15-17,19-20H2,(H,34,35)
InChIKeyFHHSYNMECGZZSU-UHFFFAOYSA-N
XLogP5.24
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 67358648) is 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3cc(F)ccc31)CC(C(=O)N(CCc1ccccc1)Cc1ccccc1)CC2.
What is the InChIKey of 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is FHHSYNMECGZZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3/c31-24-12-14-28-26(18-24)25-17-23(11-13-27(25)33(28)20-29(34)35)30(36)32(19-22-9-5-2-6-10-22)16-15-21-7-3-1-4-8-21/h1-10,12,14,18,23H,11,13,15-17,19-20H2,(H,34,35).
What are the key properties of 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 484.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(2-phenylethyl)carbamoyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 67358648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).